CEP-1347

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Synonyms
Status
Molecule Category UNKNOWN
UNII 200HA2LIMK

Structure

InChI Key SCMLRESZJCKCTC-KMYQRJGFSA-N
Smiles CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChI
InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H33N3O5S2
Molecular Weight 615.78
AlogP 6.16
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 94.72
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Bioactivity

Mechanism of Action Action Reference
Mitogen-activated protein kinase kinase kinase 10 inhibitor INHIBITOR PubMed PubMed PubMed
Protein: Mitogen-activated protein kinase kinase kinase 13
Description: Mitogen-activated protein kinase kinase kinase 13
Organism : Homo sapiens
O43283 ENSG00000073803
Protein: Mitogen-activated protein kinase kinase kinase 9
Description: Mitogen-activated protein kinase kinase kinase 9
Organism : Homo sapiens
P80192 ENSG00000006432
Protein: Mitogen-activated protein kinase kinase kinase 10
Description: Mitogen-activated protein kinase kinase kinase 10
Organism : Homo sapiens
Q02779 ENSG00000130758
Protein: Mitogen-activated protein kinase kinase kinase 12
Description: Mitogen-activated protein kinase kinase kinase 12
Organism : Homo sapiens
Q12852 ENSG00000139625
Protein: Mitogen-activated protein kinase kinase kinase 11
Description: Mitogen-activated protein kinase kinase kinase 11
Organism : Homo sapiens
Q16584 ENSG00000173327
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- - - - 98
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase BRSK subfamily
- - - - 94
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- - - - 84
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 209 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - - - 98-100
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- 38-72 - - -
Unclassified protein
- 114-114 - - -
Assay Description Organism Bioactivity Reference
Inhibition of Mixed lineage kinase 1 (MLK1) None 38.0 nM
Inhibition of Mixed lineage kinase 2(MLK2) None 51.0 nM
Inhibition of Mixed lineage kinase 3 (MLK3) None 23.1 nM
Inhibition of GST-fused human MLK1 Homo sapiens 38.0 nM
Inhibition of GST-fused human MLK3 Homo sapiens 64.0 nM
Inhibition of GST-fused human MLK1 expressed in CHO cells assessed as MKK4 phosphorylation Homo sapiens 72.0 nM
Inhibition of human DLK expressed in baculovirus insect cell system Homo sapiens 114.0 nM
Inhibition of human VEGFR1 expressed in baculovirus insect cell system Homo sapiens 209.0 nM
Inhibition of human VEGFR2 expressed in baculovirus insect cell system Homo sapiens 43.0 nM
Inhibition of human VEGFR3 expressed in baculovirus insect cell system Homo sapiens 39.0 nM
Neuroprotective activity against human SH-SY5Y cells assessed as inhibition of MPP+-induced cell death Homo sapiens 5.3 nM
Inhibition of MPTP-induced increase in pMKK4 levels in mouse at 1 mg/kg, po administered 2 hrs before MPTP challenge followed by 10 mg/kg, sc 2 hrs after MPTP challenge Mus musculus 45.0 %
Inhibition of human wild type AMPKalpha2 at 1 uM by qPCR analysis relative to control Homo sapiens 98.0 %
Inhibition of human wild type CAMK2D at 1 uM by qPCR analysis relative to control Homo sapiens 87.0 %
Inhibition of human wild type BRSK2 at 1 uM by qPCR analysis relative to control Homo sapiens 94.0 %
Inhibition of human wild type CAMK2A at 1 uM by qPCR analysis relative to control Homo sapiens 84.0 %
Inhibition of human wild type Aurora kinase C at 1 uM by qPCR analysis relative to control Homo sapiens 99.0 %
Inhibition of human wild type Aurora kinase A at 1 uM by qPCR analysis relative to control Homo sapiens 99.0 %
Inhibition of human wild type MLK1 at 1 uM by qPCR analysis relative to control Homo sapiens 99.0 %
Inhibition of human wild type CAMK1D at 1 uM by qPCR analysis relative to control Homo sapiens 99.0 %
Inhibition of MLK1 (unknown origin) after 20 mins in presence of [33P]-ATP Homo sapiens 1.0 nM
Inhibition of MLK2 (unknown origin) after 20 mins in presence of [33P]-ATP Homo sapiens 2.0 nM
Inhibition of MLK3 (unknown origin) after 20 mins in presence of [33P]-ATP Homo sapiens 6.0 nM
Inhibition of human LRRK2 G2019S mutant at 1 uM by qPCR analysis relative to control Homo sapiens 98.0 %
Inhibition of human wild type LRRK2 at 1 uM by qPCR analysis relative to control Homo sapiens 100.0 %
Inhibition of human wild type KIT at 1 uM by qPCR analysis relative to control Homo sapiens 99.0 %
Inhibition of human wild type FLT3 at 1 uM by qPCR analysis relative to control Homo sapiens 99.0 %
Inhibition of recombinant GST-tagged human MLK1 KD (1 to 500 residues) expressed in baculovirus using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting Homo sapiens 38.0 nM
Inhibition of recombinant GST-tagged full length human MLK2 KD/LZ expressed in baculovirus using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting Homo sapiens 51.0 nM
Inhibition of recombinant GST-tagged full length human MLK3 KD expressed in baculovirus using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting Homo sapiens 23.0 nM
Inhibition of DLK (unknown origin) using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting Homo sapiens 114.0 nM

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL290352
FDA SRS 200HA2LIMK
Guide to Pharmacology 8173
PubChem 9917013
SureChEMBL SCHEMBL12047710
ZINC ZINC000003928304
CONTENTS